LT6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C1 | H1B | sing | 1.09Å | 1.10Å | |
C21 | F1 | sing | 1.35Å | 1.32Å | |
C4 | N1 | sing | 1.46Å | 1.48Å | |
N1 | C23 | sing | 1.35Å | 1.41Å | |
N1 | C5 | sing | 1.46Å | 1.47Å | |
O1 | C14 | sing | 1.43Å | 1.44Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C15 | N2 | sing | 1.35Å | 1.39Å | |
N2 | C13 | sing | 1.46Å | 1.46Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
O2 | C15 | doub | 1.21Å | 1.23Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H3A | sing | 1.09Å | 1.10Å | |
C16 | O3 | sing | 1.43Å | 1.42Å | |
O3 | C17 | sing | 1.36Å | 1.38Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H4A | sing | 1.09Å | 1.10Å | |
C23 | O4 | doub | 1.22Å | 1.25Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
C5 | H5B | sing | 1.09Å | 1.10Å | |
C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C12 | C9 | sing | 1.51Å | 1.53Å | |
C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C13 | C12 | sing | 1.53Å | 1.55Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C13 | C14 | sing | 1.53Å | 1.54Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C16 | C15 | sing | 1.51Å | 1.53Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H16A | sing | 1.09Å | 1.10Å | |
C18 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
C17 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C22 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
C22 | C23 | sing | 1.47Å | 1.50Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H1A | 109.5° | 109.5° |
C2 | C1 | H1B | 109.4° | 109.5° |
C1 | C2 | C3 | 113.7° | 109.5° |
C1 | C2 | H2 | 108.1° | 109.5° |
C1 | C2 | H2A | 108.1° | 109.5° |
H1 | C1 | H1A | 109.5° | 109.5° |
H1 | C1 | H1B | 109.5° | 109.5° |
H1A | C1 | H1B | 109.5° | 109.5° |
F1 | C21 | C20 | 118.3° | 120.1° |
F1 | C21 | C22 | 120.2° | 120.1° |
C4 | N1 | C23 | 121.8° | 120.0° |
C4 | N1 | C5 | 116.6° | 120.0° |
N1 | C4 | C3 | 111.0° | 109.5° |
N1 | C4 | H4 | 109.0° | 109.5° |
N1 | C4 | H4A | 109.0° | 109.5° |
C23 | N1 | C5 | 121.6° | 120.0° |
N1 | C23 | O4 | 121.4° | 120.0° |
N1 | C23 | C22 | 122.9° | 120.0° |
N1 | C5 | H5 | 109.5° | 109.5° |
N1 | C5 | H5A | 109.4° | 109.4° |
N1 | C5 | H5B | 109.5° | 109.5° |
C14 | O1 | HO1 | 109.5° | 113.9° |
O1 | C14 | C13 | 110.9° | 109.4° |
O1 | C14 | H14 | 109.0° | 109.5° |
O1 | C14 | H14A | 109.0° | 109.4° |
C3 | C2 | H2 | 108.1° | 109.5° |
C3 | C2 | H2A | 108.1° | 109.5° |
C2 | C3 | C4 | 111.9° | 109.5° |
C2 | C3 | H3 | 108.7° | 109.4° |
C2 | C3 | H3A | 108.7° | 109.5° |
H2 | C2 | H2A | 110.8° | 109.4° |
C15 | N2 | C13 | 122.8° | 120.0° |
C15 | N2 | HN2 | 118.6° | 119.9° |
N2 | C15 | O2 | 124.3° | 120.0° |
N2 | C15 | C16 | 111.9° | 120.0° |
C13 | N2 | HN2 | 118.6° | 120.0° |
N2 | C13 | C12 | 111.7° | 109.5° |
N2 | C13 | C14 | 108.4° | 109.5° |
N2 | C13 | H13 | 109.1° | 109.5° |
O2 | C15 | C16 | 123.7° | 120.0° |
C4 | C3 | H3 | 108.7° | 109.5° |
C4 | C3 | H3A | 108.7° | 109.5° |
C3 | C4 | H4 | 109.0° | 109.5° |
C3 | C4 | H4A | 109.0° | 109.4° |
H3 | C3 | H3A | 110.2° | 109.5° |
C16 | O3 | C17 | 122.5° | 117.0° |
O3 | C16 | C15 | 106.8° | 109.5° |
O3 | C16 | H16 | 110.4° | 109.5° |
O3 | C16 | H16A | 110.4° | 109.5° |
O3 | C17 | C18 | 127.4° | 120.1° |
O3 | C17 | C22 | 113.8° | 120.2° |
H4 | C4 | H4A | 110.0° | 109.5° |
O4 | C23 | C22 | 115.6° | 120.0° |
H5 | C5 | H5A | 109.5° | 109.4° |
H5 | C5 | H5B | 109.5° | 109.5° |
H5A | C5 | H5B | 109.5° | 109.5° |
C7 | C6 | C11 | 120.1° | 120.0° |
C7 | C6 | H6 | 120.0° | 120.0° |
C6 | C7 | C8 | 119.5° | 120.0° |
C6 | C7 | H7 | 120.3° | 119.9° |
C11 | C6 | H6 | 119.9° | 120.0° |
C6 | C11 | C10 | 120.2° | 120.0° |
C6 | C11 | H11 | 119.9° | 120.0° |
C8 | C7 | H7 | 120.3° | 120.0° |
C7 | C8 | C9 | 121.1° | 120.0° |
C7 | C8 | H8 | 119.5° | 120.0° |
C9 | C8 | H8 | 119.5° | 120.0° |
C8 | C9 | C12 | 120.3° | 120.0° |
C8 | C9 | C10 | 118.9° | 120.0° |
C12 | C9 | C10 | 120.8° | 120.0° |
C9 | C12 | C13 | 112.7° | 109.5° |
C9 | C12 | H12 | 108.4° | 109.4° |
C9 | C12 | H12A | 108.4° | 109.5° |
C9 | C10 | C11 | 120.3° | 120.0° |
C9 | C10 | H10 | 119.9° | 120.0° |
C11 | C10 | H10 | 119.9° | 120.0° |
C10 | C11 | H11 | 119.9° | 120.0° |
C13 | C12 | H12 | 108.4° | 109.5° |
C13 | C12 | H12A | 108.4° | 109.5° |
C12 | C13 | C14 | 110.9° | 109.5° |
C12 | C13 | H13 | 106.6° | 109.5° |
H12 | C12 | H12A | 110.5° | 109.5° |
C14 | C13 | H13 | 110.0° | 109.4° |
C13 | C14 | H14 | 109.0° | 109.5° |
C13 | C14 | H14A | 109.0° | 109.5° |
H14 | C14 | H14A | 109.9° | 109.5° |
C15 | C16 | H16 | 110.4° | 109.5° |
C15 | C16 | H16A | 110.4° | 109.5° |
H16 | C16 | H16A | 108.6° | 109.4° |
C18 | C17 | C22 | 118.8° | 119.7° |
C17 | C18 | C19 | 120.5° | 120.1° |
C17 | C18 | H18 | 119.8° | 119.9° |
C17 | C22 | C21 | 120.3° | 119.6° |
C17 | C22 | C23 | 119.5° | 120.2° |
C19 | C18 | H18 | 119.8° | 119.9° |
C18 | C19 | C20 | 120.1° | 120.4° |
C18 | C19 | H19 | 120.0° | 119.8° |
C20 | C19 | H19 | 119.9° | 119.8° |
C19 | C20 | C21 | 119.0° | 120.3° |
C19 | C20 | H20 | 120.5° | 119.9° |
C21 | C20 | H20 | 120.5° | 119.8° |
C20 | C21 | C22 | 121.4° | 119.8° |
C21 | C22 | C23 | 120.2° | 120.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | H1 | H1A | 120.0° | 120.0° |
C2 | C1 | H1 | H1B | 120.0° | 120.0° |
C2 | C1 | H1A | H1B | 120.0° | 120.0° |
C1 | C2 | C3 | H2 | 120.0° | 120.0° |
C1 | C2 | C3 | H2A | 120.0° | 120.0° |
C1 | C2 | H2 | H2A | 118.3° | 120.0° |
C1 | C2 | C3 | C4 | 43.1° | 180.0° |
C1 | C2 | C3 | H3 | 163.1° | 60.0° |
C1 | C2 | C3 | H3A | 77.0° | 60.0° |
H1 | C1 | H1A | H1B | 120.0° | 120.0° |
H1 | C1 | C2 | C3 | 180.0° | 60.0° |
H1 | C1 | C2 | H2 | 60.0° | 180.0° |
H1 | C1 | C2 | H2A | 60.0° | 60.1° |
H1A | C1 | C2 | C3 | 60.0° | 180.0° |
H1A | C1 | C2 | H2 | 60.0° | 60.0° |
H1A | C1 | C2 | H2A | 180.0° | 60.0° |
H1B | C1 | C2 | C3 | 60.0° | 60.0° |
H1B | C1 | C2 | H2 | 180.0° | 60.0° |
H1B | C1 | C2 | H2A | 60.0° | 180.0° |
F1 | C21 | C22 | C17 | 179.4° | 179.6° |
F1 | C21 | C20 | C19 | 179.8° | 179.9° |
F1 | C21 | C20 | C22 | 179.7° | 179.9° |
F1 | C21 | C20 | H20 | 0.2° | 0.1° |
F1 | C21 | C22 | C23 | 1.9° | 0.1° |
C4 | N1 | C23 | C5 | 179.5° | 180.0° |
N1 | C4 | C3 | C2 | 92.0° | 180.0° |
N1 | C4 | C3 | H4 | 120.0° | 120.1° |
N1 | C4 | C3 | H4A | 120.0° | 120.0° |
N1 | C4 | C3 | H3 | 27.9° | 60.0° |
N1 | C4 | C3 | H3A | 148.0° | 60.0° |
N1 | C4 | H4 | H4A | 119.4° | 120.0° |
C4 | N1 | C23 | O4 | 177.8° | 0.0° |
C4 | N1 | C5 | H5 | 180.0° | 90.0° |
C4 | N1 | C5 | H5A | 60.0° | 30.0° |
C4 | N1 | C5 | H5B | 60.0° | 149.9° |
C4 | N1 | C23 | C22 | 1.3° | 180.0° |
C23 | N1 | C4 | C3 | 111.8° | 90.0° |
C23 | N1 | C4 | H4 | 8.2° | 150.0° |
C23 | N1 | C4 | H4A | 128.2° | 30.0° |
N1 | C23 | O4 | C22 | 179.2° | 180.0° |
C23 | N1 | C5 | H5 | 0.5° | 90.1° |
C23 | N1 | C5 | H5A | 119.5° | 150.0° |
C23 | N1 | C5 | H5B | 120.5° | 30.0° |
N1 | C23 | C22 | C17 | 111.6° | 90.0° |
N1 | C23 | C22 | C21 | 69.6° | 90.3° |
C5 | N1 | C4 | C3 | 67.7° | 90.0° |
C5 | N1 | C4 | H4 | 172.3° | 30.0° |
C5 | N1 | C4 | H4A | 52.3° | 150.0° |
C5 | N1 | C23 | O4 | 1.6° | 180.0° |
N1 | C5 | H5 | H5A | 120.0° | 119.9° |
N1 | C5 | H5 | H5B | 120.0° | 120.1° |
N1 | C5 | H5A | H5B | 120.0° | 120.0° |
C5 | N1 | C23 | C22 | 179.3° | 0.0° |
O1 | C14 | C13 | N2 | 56.0° | 65.0° |
O1 | C14 | C13 | C12 | 179.0° | 55.1° |
O1 | C14 | C13 | H14 | 120.0° | 120.0° |
O1 | C14 | C13 | H14A | 120.0° | 119.9° |
O1 | C14 | C13 | H13 | 63.2° | 175.0° |
O1 | C14 | H14 | H14A | 119.4° | 120.0° |
HO1 | O1 | C14 | C13 | 180.0° | 180.0° |
HO1 | O1 | C14 | H14 | 60.0° | 60.0° |
HO1 | O1 | C14 | H14A | 60.0° | 60.1° |
C3 | C2 | H2 | H2A | 118.2° | 120.0° |
C2 | C3 | C4 | H3 | 120.0° | 120.0° |
C2 | C3 | C4 | H3A | 120.0° | 120.0° |
C2 | C3 | H3 | H3A | 119.0° | 119.9° |
C2 | C3 | C4 | H4 | 28.0° | 59.9° |
C2 | C3 | C4 | H4A | 148.0° | 60.0° |
H2 | C2 | C3 | C4 | 77.0° | 60.0° |
H2 | C2 | C3 | H3 | 43.0° | 180.0° |
H2 | C2 | C3 | H3A | 163.0° | 60.0° |
H2A | C2 | C3 | C4 | 163.1° | 60.0° |
H2A | C2 | C3 | H3 | 76.9° | 60.0° |
H2A | C2 | C3 | H3A | 43.1° | 180.0° |
C15 | N2 | C13 | HN2 | 180.0° | 179.9° |
N2 | C15 | O2 | C16 | 179.6° | 180.0° |
N2 | C15 | C16 | O3 | 1.3° | 180.0° |
C15 | N2 | C13 | C12 | 127.7° | 155.0° |
C15 | N2 | C13 | C14 | 109.8° | 84.9° |
C15 | N2 | C13 | H13 | 10.1° | 35.0° |
N2 | C15 | C16 | H16 | 118.6° | 60.0° |
N2 | C15 | C16 | H16A | 121.4° | 60.0° |
C13 | N2 | C15 | O2 | 2.6° | 0.0° |
N2 | C13 | C12 | C9 | 171.4° | 65.0° |
N2 | C13 | C12 | C14 | 121.1° | 120.0° |
N2 | C13 | C12 | H13 | 119.1° | 120.0° |
N2 | C13 | C12 | H12 | 51.4° | 175.0° |
N2 | C13 | C12 | H12A | 68.6° | 55.0° |
N2 | C13 | C14 | H13 | 119.3° | 120.0° |
N2 | C13 | C14 | H14 | 64.0° | 175.0° |
N2 | C13 | C14 | H14A | 176.1° | 55.0° |
C13 | N2 | C15 | C16 | 177.1° | 180.0° |
HN2 | N2 | C15 | O2 | 177.5° | 180.0° |
HN2 | N2 | C13 | C12 | 52.3° | 25.0° |
HN2 | N2 | C13 | C14 | 70.2° | 95.0° |
HN2 | N2 | C13 | H13 | 170.0° | 145.1° |
HN2 | N2 | C15 | C16 | 2.9° | 0.1° |
O2 | C15 | C16 | O3 | 179.0° | 0.0° |
O2 | C15 | C16 | H16 | 61.0° | 120.0° |
O2 | C15 | C16 | H16A | 59.0° | 120.0° |
C4 | C3 | H3 | H3A | 119.1° | 120.0° |
C3 | C4 | H4 | H4A | 119.4° | 119.9° |
H3 | C3 | C4 | H4 | 148.0° | 60.0° |
H3 | C3 | C4 | H4A | 92.0° | 180.0° |
H3A | C3 | C4 | H4 | 92.0° | 180.0° |
H3A | C3 | C4 | H4A | 28.0° | 60.0° |
O3 | C16 | C15 | H16 | 120.0° | 120.0° |
O3 | C16 | C15 | H16A | 120.0° | 120.0° |
O3 | C16 | H16 | H16A | 121.1° | 119.9° |
C16 | O3 | C17 | C18 | 12.9° | 0.3° |
C16 | O3 | C17 | C22 | 168.2° | 180.0° |
C17 | O3 | C16 | C15 | 131.0° | 180.0° |
C17 | O3 | C16 | H16 | 11.1° | 60.0° |
C17 | O3 | C16 | H16A | 108.9° | 60.0° |
O3 | C17 | C18 | C22 | 178.8° | 179.7° |
O3 | C17 | C18 | C19 | 179.9° | 180.0° |
O3 | C17 | C18 | H18 | 0.1° | 0.0° |
O3 | C17 | C22 | C21 | 178.9° | 179.7° |
O3 | C17 | C22 | C23 | 2.4° | 0.0° |
O4 | C23 | C22 | C17 | 67.5° | 90.0° |
O4 | C23 | C22 | C21 | 111.2° | 89.7° |
H5 | C5 | H5A | H5B | 120.0° | 120.0° |
C7 | C6 | C11 | H6 | 180.0° | 179.7° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | C9 | 0.4° | 0.1° |
C6 | C7 | C8 | H8 | 179.6° | 179.9° |
C7 | C6 | C11 | C10 | 0.8° | 0.0° |
C7 | C6 | C11 | H11 | 179.2° | 179.7° |
C11 | C6 | C7 | C8 | 0.2° | 0.1° |
C11 | C6 | C7 | H7 | 179.7° | 180.0° |
C6 | C11 | C10 | C9 | 0.8° | 0.0° |
C6 | C11 | C10 | H11 | 180.0° | 179.7° |
C6 | C11 | C10 | H10 | 179.2° | 180.0° |
H6 | C6 | C7 | C8 | 179.8° | 179.8° |
H6 | C6 | C7 | H7 | 0.2° | 0.4° |
H6 | C6 | C11 | C10 | 179.2° | 179.7° |
H6 | C6 | C11 | H11 | 0.8° | 0.0° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C7 | C8 | C9 | C12 | 179.9° | 179.9° |
C7 | C8 | C9 | C10 | 0.4° | 0.1° |
H7 | C7 | C8 | C9 | 179.6° | 180.0° |
H7 | C7 | C8 | H8 | 0.4° | 0.1° |
C8 | C9 | C12 | C10 | 179.4° | 179.9° |
C8 | C9 | C10 | C11 | 0.1° | 0.1° |
C8 | C9 | C10 | H10 | 179.9° | 180.0° |
C8 | C9 | C12 | C13 | 66.5° | 90.0° |
C8 | C9 | C12 | H12 | 173.5° | 150.0° |
C8 | C9 | C12 | H12A | 53.5° | 30.0° |
H8 | C8 | C9 | C12 | 0.1° | 0.0° |
H8 | C8 | C9 | C10 | 179.5° | 179.9° |
C12 | C9 | C10 | C11 | 179.3° | 180.0° |
C12 | C9 | C10 | H10 | 0.7° | 0.1° |
C9 | C12 | C13 | H12 | 120.0° | 120.0° |
C9 | C12 | C13 | H12A | 120.0° | 120.0° |
C9 | C12 | H12 | H12A | 118.7° | 120.0° |
C9 | C12 | C13 | C14 | 50.4° | 175.0° |
C9 | C12 | C13 | H13 | 69.4° | 55.0° |
C9 | C10 | C11 | H10 | 180.0° | 179.9° |
C9 | C10 | C11 | H11 | 179.2° | 179.7° |
C10 | C9 | C12 | C13 | 114.1° | 90.1° |
C10 | C9 | C12 | H12 | 5.9° | 30.0° |
C10 | C9 | C12 | H12A | 125.9° | 149.9° |
H10 | C10 | C11 | H11 | 0.8° | 0.2° |
C13 | C12 | H12 | H12A | 118.7° | 120.1° |
C12 | C13 | C14 | H13 | 117.7° | 120.0° |
C12 | C13 | C14 | H14 | 59.0° | 65.0° |
C12 | C13 | C14 | H14A | 60.9° | 175.0° |
H12 | C12 | C13 | C14 | 69.6° | 55.0° |
H12 | C12 | C13 | H13 | 170.6° | 65.0° |
H12A | C12 | C13 | C14 | 170.4° | 65.0° |
H12A | C12 | C13 | H13 | 50.6° | 175.0° |
C13 | C14 | H14 | H14A | 119.4° | 120.0° |
H13 | C13 | C14 | H14 | 176.8° | 55.0° |
H13 | C13 | C14 | H14A | 56.8° | 65.0° |
C15 | C16 | H16 | H16A | 121.1° | 120.0° |
C17 | C18 | C19 | H18 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 1.5° | 0.0° |
C17 | C18 | C19 | H19 | 178.5° | 180.0° |
C18 | C17 | C22 | C21 | 0.1° | 0.5° |
C18 | C17 | C22 | C23 | 178.7° | 179.8° |
C22 | C17 | C18 | C19 | 1.1° | 0.3° |
C22 | C17 | C18 | H18 | 178.9° | 179.7° |
C17 | C22 | C21 | C20 | 0.9° | 0.5° |
C17 | C22 | C21 | C23 | 178.8° | 179.7° |
C18 | C19 | C20 | H19 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.7° | 0.1° |
C18 | C19 | C20 | H20 | 179.3° | 180.0° |
H18 | C18 | C19 | C20 | 178.5° | 180.0° |
H18 | C18 | C19 | H19 | 1.5° | 0.0° |
C19 | C20 | C21 | H20 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 0.5° | 0.2° |
H19 | C19 | C20 | C21 | 179.3° | 179.9° |
H19 | C19 | C20 | H20 | 0.7° | 0.0° |
C20 | C21 | C22 | C23 | 177.8° | 179.8° |
H20 | C20 | C21 | C22 | 179.5° | 179.8° |